ACCELERATING CONVERGENCE OF MOLECULAR DYNAMICS-BASED STRUCTURAL RELAXATION

DOI10.1142/S0129183105007042zbMath1112.81302OpenAlexW2093117606MaRDI QIDQ3025087

No author found.

Publication date: 4 July 2005

Published in: International Journal of Modern Physics C (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1142/s0129183105007042

zbMATH Keywords

spectral estimationStructural optimizationLanczos algorithmsmolecular dynamics relaxationtime step adaptation

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08)

Cites Work

• Unnamed Item
• Unnamed Item
• Unnamed Item
• An example of numerical nonconvergence of a variable-metric method
• On the limited memory BFGS method for large scale optimization
• Function minimization by conjugate gradients
• The Convergence of a Class of Double-rank Minimization Algorithms
• A new approach to variable metric algorithms

This page was built for publication: ACCELERATING CONVERGENCE OF MOLECULAR DYNAMICS-BASED STRUCTURAL RELAXATION